
 CHEMBL1922023

 66 70  0  0  0  0  0  0  0  0999 V2000
    3.6047    0.1621    1.9953 C   0  0  0  0  0
    3.8730    1.3453    2.7449 O   0  0  0  0  0
    4.6994    2.2427    2.1262 C   0  0  0  0  0
    5.6987    1.9045    1.2222 C   0  0  0  0  0
    6.4604    2.9084    0.6169 C   0  0  0  0  0
    6.2494    4.2664    0.8920 C   0  0  0  0  0
    5.2769    4.5860    1.8475 C   0  0  0  0  0
    4.5162    3.5827    2.4655 C   0  0  0  0  0
    6.9059    5.2895    0.1926 N   0  0  0  0  0
    7.4847    5.2888   -1.0790 C   0  0  0  0  0
    8.0463    6.4359   -1.4984 N   0  0  0  0  0
    8.5885    6.4617   -2.7308 C   0  0  0  0  0
    8.5229    5.3525   -3.5498 C   0  0  0  0  0
    7.9581    4.2101   -3.0435 C   0  0  0  0  0
    7.4285    4.1785   -1.8258 N   0  0  0  0  0
    7.8696    3.0303   -3.7931 N   0  0  0  0  0
    8.8145    2.4744   -4.6728 C   0  0  0  0  0
    8.3749    1.5722   -5.6439 C   0  0  0  0  0
    9.2675    1.0362   -6.5722 C   0  0  0  0  0
   10.6220    1.3717   -6.5453 C   0  0  0  0  0
   11.0729    2.2350   -5.5455 C   0  0  0  0  0
   10.1796    2.7794   -4.6179 C   0  0  0  0  0
   11.6004    0.9444   -7.3997 O   0  0  0  0  0
   11.1787    0.1900   -8.5291 C   0  0  0  0  0
    8.7702    0.1948   -7.4902 F   0  0  0  0  0
    9.1836    7.6321   -3.2371 N   0  0  0  0  0
   10.5826    7.4494   -3.7011 C   0  0  0  0  0
   11.0804    8.7019   -4.4568 C   0  0  0  0  0
   10.9111    9.9242   -3.6309 N   0  0  0  0  0
    9.5132   10.0871   -3.1579 C   0  0  0  0  0
    9.0415    8.8310   -2.3817 C   0  0  0  0  0
   11.5216   11.0375   -4.2378 C   0  0  0  0  0
   12.9234   11.1314   -4.2139 C   0  0  0  0  0
   13.5956   12.2002   -4.8133 C   0  0  0  0  0
   12.8737   13.1997   -5.4564 C   0  0  0  0  0
   11.4842   13.1286   -5.4943 C   0  0  0  0  0
   10.8157   12.0590   -4.8869 C   0  0  0  0  0
    2.7841   -0.3685    2.4872 H   0  0  0  0  0
    4.4722   -0.5056    1.9866 H   0  0  0  0  0
    3.2836    0.3996    0.9743 H   0  0  0  0  0
    5.9152    0.8738    0.9645 H   0  0  0  0  0
    7.2345    2.6005   -0.0798 H   0  0  0  0  0
    5.0743    5.6231    2.1017 H   0  0  0  0  0
    3.7532    3.8530    3.1909 H   0  0  0  0  0
    6.8721    6.2237    0.5686 H   0  0  0  0  0
    8.8737    5.3848   -4.5717 H   0  0  0  0  0
    7.3872    2.3319   -3.2333 H   0  0  0  0  0
    7.3252    1.3014   -5.7107 H   0  0  0  0  0
   12.1283    2.4918   -5.4895 H   0  0  0  0  0
   10.5736    3.4333   -3.8439 H   0  0  0  0  0
   12.0572    0.0130   -9.1567 H   0  0  0  0  0
   10.4507    0.7448   -9.1305 H   0  0  0  0  0
   10.7882   -0.7854   -8.2228 H   0  0  0  0  0
   10.6819    6.5986   -4.3840 H   0  0  0  0  0
   11.2331    7.2588   -2.8371 H   0  0  0  0  0
   12.1335    8.5415   -4.7183 H   0  0  0  0  0
   10.5151    8.8080   -5.3929 H   0  0  0  0  0
    9.4411   10.9577   -2.4954 H   0  0  0  0  0
    8.8377   10.2379   -4.0097 H   0  0  0  0  0
    9.6376    8.7178   -1.4668 H   0  0  0  0  0
    7.9928    8.9823   -2.0984 H   0  0  0  0  0
   13.5024   10.3658   -3.7028 H   0  0  0  0  0
   14.6801   12.2499   -4.7719 H   0  0  0  0  0
   13.3911   14.0321   -5.9252 H   0  0  0  0  0
   10.9146   13.9036   -6.0003 H   0  0  0  0  0
    9.7333   12.0348   -4.9575 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 36  1  0  0  0
 35 64  1  0  0  0
 36 37  2  0  0  0
 36 65  1  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922023

>  <PubChem CID>
57390718

>  <Formula>
C28H29FN6O2

>  <Molecular Weight>
500.578000

>  <IUPAC Name>
4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-2,4-diamine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCN(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCN(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H29FN6O2/c1-36-23-11-8-20(9-12-23)31-28-32-26(30-21-10-13-25(37-2)24(29)18-21)19-27(33-28)35-16-14-34(15-17-35)22-6-4-3-5-7-22/h3-13,18-19H,14-17H2,1-2H3,(H2,30,31,32,33)

>  <InChI Key>
CWWZPFTWUMPNAY-UHFFFAOYSA-N

